4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole

C17H13Cl2NO2S2 — CID 47024169

IUPAC4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13Cl2NO2S2/c18-15-7-6-12(8-16(15)19)10-24(21,22)11-14-9-23-17(20-14)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeySWCSSUFIBKYDEX-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.23
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole

4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole (PubChem CID 47024169) has the molecular formula C17H13Cl2NO2S2 and a molecular weight of 398.34 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole
PubChem CID47024169
Molecular FormulaC17H13Cl2NO2S2
Molecular Weight398.34 g/mol
Exact Mass396.98
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole
SMILESO=S(=O)(Cc1ccc(Cl)c(Cl)c1)Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C17H13Cl2NO2S2/c18-15-7-6-12(8-16(15)19)10-24(21,22)11-14-9-23-17(20-14)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeySWCSSUFIBKYDEX-UHFFFAOYSA-N
XLogP5.23
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonylmethyl)-1,2-dichlorobenzene
CID 10968615
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
4-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfonylmethyl]-2-(phenoxymethyl)-1,3-thiazole
CID 47069443
lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide
CID 167699633
(2-phenyl-1,3-thiazol-4-yl)methanamine;dihydrochloride
CID 13196628
ethane;4-ethyl-2-phenyl-1,3-thiazole
CID 91427044
4-ethyl-2-phenyl-1,3-thiazole;dihydrochloride
CID 118514483
4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-phenyl-1,3-thiazole
CID 4031287
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfonylmethyl]-N,N-dimethylbenzamide
CID 47069441
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfonyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46589853
4-chloro-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 2386160
4-[(2-chloro-4-phenylphenoxy)methyl]-2-phenyl-1,3-thiazole
CID 7550705

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole (CID 47024169) is 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole is O=S(=O)(Cc1ccc(Cl)c(Cl)c1)Cc1csc(-c2ccccc2)n1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole?
The InChIKey is SWCSSUFIBKYDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2S2/c18-15-7-6-12(8-16(15)19)10-24(21,22)11-14-9-23-17(20-14)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole?
4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole has a molecular weight of 398.34 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfonylmethyl]-2-phenyl-1,3-thiazole is sourced from PubChem (CID 47024169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).